1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea

C9H18N2O3S — CID 3721711

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)5-10-9(12)11-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyJKWOSUCTVAYUIB-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.13
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea

1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea (PubChem CID 3721711) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
PubChem CID3721711
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O3S/c1-7(2)5-10-9(12)11-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyJKWOSUCTVAYUIB-UHFFFAOYSA-N
XLogP0.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea (CID 3721711) is 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea is CC(C)CNC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
The InChIKey is JKWOSUCTVAYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-7(2)5-10-9(12)11-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea?
1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea has a molecular weight of 234.32 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea is sourced from PubChem (CID 3721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).